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Related Experiment Videos

Viral structural transitions: an all-atom multiscale theory.

Yinglong Miao1, Peter J Ortoleva

  • 1Center for Cell and Virus Theory, Department of Chemistry, Indiana University, Bloomington, Indiana 47405, USA.

The Journal of Chemical Physics
|December 15, 2006
PubMed
Summary

A new all-atom theory explains viral structural transitions using multiscale analysis and statistical mechanics. This framework provides insights into viral dynamics and energy barriers, applicable to nanoparticles too.

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Area of Science:

  • Statistical Mechanics
  • Biophysics
  • Computational Chemistry

Background:

  • Viral structural transitions (STs) are crucial for infection and are typically studied using simplified models.
  • Understanding these transitions from first principles is essential for developing antiviral strategies.

Purpose of the Study:

  • To develop an all-atom theory for viral structural transitions (STs).
  • To provide a fundamental understanding of viral STs and calibrate interatomic force fields.

Main Methods:

  • Multiscale analysis of the N-atom Liouville equation.
  • Introduction of slow variables for whole-virus dynamics.
  • Application of the "nanocanonical ensemble" technique and statistical mechanics hypothesis.
  • Fokker-Planck equation for coarse-grained evolution.

Related Experiment Videos

  • Transition state theory for energy barrier estimation.

    • Main Results:

    • Developed an all-atom theory for viral STs from first principles.
    • Calibrated an interatomic force field for viral dynamics.
    • Estimated the free energy barrier for Nudaurelia capensis omega virus STs.
    • Demonstrated that inertia, energy barrier, and entropic effects govern the long time scales of viral STs.

    Conclusions:

    • The developed theory offers a fundamental understanding of viral STs.
    • The formulation can be generalized for multiple order parameter models.
    • The all-atom theory is applicable to nonviral nanoparticles as well.